ID: ALA3492543

Max Phase: Preclinical

Molecular Formula: C17H20N2O4

Molecular Weight: 316.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCOC1CCCC1)c1ccc(-c2ccco2)[nH]c1=O

Standard InChI:  InChI=1S/C17H20N2O4/c20-16(18-9-11-22-12-4-1-2-5-12)13-7-8-14(19-17(13)21)15-6-3-10-23-15/h3,6-8,10,12H,1-2,4-5,9,11H2,(H,18,20)(H,19,21)

Standard InChI Key:  FXQCLYILMKFKKW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 316.36

Molecular Weight (Monoisotopic): 316.1423

AlogP: 2.32

#Rotatable Bonds: 6

Polar Surface Area: 84.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 0.69

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.36

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data